GENERAL INFO

Title: 000262131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.303117096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2518 2.6799 -0.4380 2.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2929 -110.8189 -109.5605 11.0146 1.1664 -0.7996

JOB |

Energies

Energy Value Units
SCF Done: -788.303201087 Eh
Zero-point correction 0.332633 Eh
Thermal correction to Energy 0.348490 Eh
Thermal correction to Enthalpy 0.349434 Eh
Thermal correction to Gibbs Free Energy 0.287670 Eh
Sum of electronic and zero-point Energies -787.970568 Eh
Sum of electronic and thermal Energies -787.954711 Eh
Sum of electronic and thermal Enthalpies -787.953767 Eh
Sum of electronic and thermal Free Energies -788.015531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2527 -2.7027 -0.2605 2.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8309 -110.7774 -109.7677 11.1561 -1.4183 1.1844

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